(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate

C17H24O5 — CID 19893099

IUPAC(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate
SMILESCOc1cc(C=O)ccc1OC(=O)C(CCC(C)O)C(C)C
InChIInChI=1S/C17H24O5/c1-11(2)14(7-5-12(3)19)17(20)22-15-8-6-13(10-18)9-16(15)21-4/h6,8-12,14,19H,5,7H2,1-4H3
InChIKeySXAJKUOLMMRYEQ-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.85
Rot. Bonds8

About (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate

(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate (PubChem CID 19893099) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate
PubChem CID19893099
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate
SMILESCOc1cc(C=O)ccc1OC(=O)C(CCC(C)O)C(C)C
InChIInChI=1S/C17H24O5/c1-11(2)14(7-5-12(3)19)17(20)22-15-8-6-13(10-18)9-16(15)21-4/h6,8-12,14,19H,5,7H2,1-4H3
InChIKeySXAJKUOLMMRYEQ-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-methylphenyl) 5-hydroxy-2-propan-2-ylhexanoate
CID 19893092
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
CID 163765604
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012
4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde
CID 19893091
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
CID 134450005
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate (CID 19893099) is (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate is COc1cc(C=O)ccc1OC(=O)C(CCC(C)O)C(C)C.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
The InChIKey is SXAJKUOLMMRYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(2)14(7-5-12(3)19)17(20)22-15-8-6-13(10-18)9-16(15)21-4/h6,8-12,14,19H,5,7H2,1-4H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate?
(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate has a molecular weight of 308.37 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate is sourced from PubChem (CID 19893099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).